Information card for entry 7203127

Structure parameters

• Common name: (S,S)-(-)-tetramethylene bis(3,3,3-trifluorolactate)
• Formula: C10 H12 F6 O6
• Calculated formula: C10 H12 F6 O6
• SMILES: FC(F)(F)[C@@H](O)C(=O)OCCCCOC(=O)[C@H](O)C(F)(F)F
• Title of publication: Nanoporous organic layered crystals of double-headed bis(trifluorolactate)s. Hydrogen-bonded systematic crystal structures controlled by the symmetries of molecular components
• Authors of publication: Takahashi, Satoshi; Katagiri, Toshimasa; Uneyama, Kenji
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 132
• a: 7.2325 ± 0.0014 Å
• b: 5.0006 ± 0.0005 Å
• c: 17.966 ± 0.003 Å
• α: 90°
• β: 96.189 ± 0.003°
• γ: 90°
• Cell volume: 645.99 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No